# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.324999988079071*${_u_distance}
variable latticeconst_converted equal 3.324999988079071*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.32499998807907
Lattice spacing in x,y,z = 3.3250000 3.3250000 3.3250000
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.250000 33.250000 33.250000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.250000 33.250000 33.250000)
  create_atoms CPU = 0.009 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_001
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36759.95272962    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36759.95272962/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36759.95272962/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36759.95272962/(1*1*${_u_distance})
variable      V0_metal equal 36759.95272962/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36759.95272962*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36759.95272962 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_354152387712_001#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58698.255   -58698.255       -58960       -58960       253.15       253.15    36759.953    36759.953    7605.4638    7605.4638 
    1000   -58428.577   -58428.577    -58699.38    -58699.38    261.91112    261.91112    37277.858    37277.858    1397.7911    1397.7911 
Loop time of 287.727 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.300 ns/day, 79.924 hours/ns, 3.476 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 285.83     | 285.83     | 285.83     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3108     | 0.3108     | 0.3108     |   0.0 |  0.11
Output  | 0.0002804  | 0.0002804  | 0.0002804  |   0.0 |  0.00
Modify  | 1.4141     | 1.4141     | 1.4141     |   0.0 |  0.49
Other   |            | 0.1755     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      976000.0 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58428.577   -58428.577    -58699.38    -58699.38    261.91112    261.91112    37277.858    37277.858    1397.7911    1397.7911 
    2000   -58450.898   -58450.898   -58707.108   -58707.108    247.79741    247.79741    37265.287    37265.287    1339.4846    1339.4846 
Loop time of 303.891 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.414 hours/ns, 3.291 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 301.85     | 301.85     | 301.85     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29954    | 0.29954    | 0.29954    |   0.0 |  0.10
Output  | 0.00031324 | 0.00031324 | 0.00031324 |   0.0 |  0.00
Modify  | 1.5604     | 1.5604     | 1.5604     |   0.0 |  0.51
Other   |            | 0.1836     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9436.00 ave        9436 max        9436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      925966.0 ave      925966 max      925966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925966
Ave neighs/atom = 115.74575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58450.898   -58450.898   -58707.108   -58707.108    247.79741    247.79741    37265.287    37265.287    1339.4846    1339.4846 
    3000   -58445.905   -58445.905   -58704.844   -58704.844    250.43571    250.43571    37265.272    37265.272    939.08952    939.08952 
Loop time of 300.655 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.515 hours/ns, 3.326 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 298.62     | 298.62     | 298.62     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29433    | 0.29433    | 0.29433    |   0.0 |  0.10
Output  | 0.00026212 | 0.00026212 | 0.00026212 |   0.0 |  0.00
Modify  | 1.5583     | 1.5583     | 1.5583     |   0.0 |  0.52
Other   |            | 0.1852     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9462.00 ave        9462 max        9462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      925948.0 ave      925948 max      925948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925948
Ave neighs/atom = 115.74350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58445.905   -58445.905   -58704.844   -58704.844    250.43571    250.43571    37265.272    37265.272    939.08952    939.08952 
    4000   -58440.689   -58440.689   -58705.882   -58705.882    256.48506    256.48506    37261.656    37261.656    1473.3413    1473.3413 
Loop time of 260.286 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.332 ns/day, 72.302 hours/ns, 3.842 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.57     | 258.57     | 258.57     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26088    | 0.26088    | 0.26088    |   0.0 |  0.10
Output  | 0.00030589 | 0.00030589 | 0.00030589 |   0.0 |  0.00
Modify  | 1.2914     | 1.2914     | 1.2914     |   0.0 |  0.50
Other   |            | 0.1646     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9500.00 ave        9500 max        9500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      926760.0 ave      926760 max      926760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926760
Ave neighs/atom = 115.84500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58440.689   -58440.689   -58705.882   -58705.882    256.48506    256.48506    37261.656    37261.656    1473.3413    1473.3413 
    5000   -58450.562   -58450.562   -58711.143   -58711.143     252.0248     252.0248    37244.774    37244.774    2352.5167    2352.5167 
Loop time of 298.899 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.289 ns/day, 83.027 hours/ns, 3.346 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 296.89     | 296.89     | 296.89     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28946    | 0.28946    | 0.28946    |   0.0 |  0.10
Output  | 0.00029061 | 0.00029061 | 0.00029061 |   0.0 |  0.00
Modify  | 1.5333     | 1.5333     | 1.5333     |   0.0 |  0.51
Other   |            | 0.1838     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9482.00 ave        9482 max        9482 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      927502.0 ave      927502 max      927502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927502
Ave neighs/atom = 115.93775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 250.216771400061, Press = -463.333029472982
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58450.562   -58450.562   -58711.143   -58711.143     252.0248     252.0248    37244.774    37244.774    2352.5167    2352.5167 
    6000   -58440.677   -58440.677   -58701.989   -58701.989    252.73165    252.73165    37245.746    37245.746    3521.3251    3521.3251 
Loop time of 300.575 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.493 hours/ns, 3.327 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 298.48     | 298.48     | 298.48     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2945     | 0.2945     | 0.2945     |   0.0 |  0.10
Output  | 0.00028157 | 0.00028157 | 0.00028157 |   0.0 |  0.00
Modify  | 1.6132     | 1.6132     | 1.6132     |   0.0 |  0.54
Other   |            | 0.1857     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9495.00 ave        9495 max        9495 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      928338.0 ave      928338 max      928338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 928338
Ave neighs/atom = 116.04225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.987501556873, Press = -31.2392503862437
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58440.677   -58440.677   -58701.989   -58701.989    252.73165    252.73165    37245.746    37245.746    3521.3251    3521.3251 
    7000   -58446.756   -58446.756    -58708.19    -58708.19    252.84997    252.84997    37243.618    37243.618    2729.7748    2729.7748 
Loop time of 312.786 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.276 ns/day, 86.885 hours/ns, 3.197 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 310.59     | 310.59     | 310.59     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30193    | 0.30193    | 0.30193    |   0.0 |  0.10
Output  | 0.00038768 | 0.00038768 | 0.00038768 |   0.0 |  0.00
Modify  | 1.6972     | 1.6972     | 1.6972     |   0.0 |  0.54
Other   |            | 0.1924     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9422.00 ave        9422 max        9422 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      927552.0 ave      927552 max      927552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927552
Ave neighs/atom = 115.94400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.901206361651, Press = 6.47240095236437
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58446.756   -58446.756    -58708.19    -58708.19    252.84997    252.84997    37243.618    37243.618    2729.7748    2729.7748 
    8000   -58446.083   -58446.083    -58704.58    -58704.58    250.00942    250.00942    37251.648    37251.648    2643.1313    2643.1313 
Loop time of 269.499 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.321 ns/day, 74.861 hours/ns, 3.711 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 267.67     | 267.67     | 267.67     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26979    | 0.26979    | 0.26979    |   0.0 |  0.10
Output  | 0.00023217 | 0.00023217 | 0.00023217 |   0.0 |  0.00
Modify  | 1.3901     | 1.3901     | 1.3901     |   0.0 |  0.52
Other   |            | 0.1683     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9487.00 ave        9487 max        9487 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      927832.0 ave      927832 max      927832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927832
Ave neighs/atom = 115.97900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.111083773136, Press = 11.8421665182181
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58446.083   -58446.083    -58704.58    -58704.58    250.00942    250.00942    37251.648    37251.648    2643.1313    2643.1313 
    9000   -58442.298   -58442.298   -58706.982   -58706.982    255.99202    255.99202    37271.189    37271.189    75.056718    75.056718 
Loop time of 267.33 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.323 ns/day, 74.258 hours/ns, 3.741 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 265.53     | 265.53     | 265.53     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26541    | 0.26541    | 0.26541    |   0.0 |  0.10
Output  | 0.00028273 | 0.00028273 | 0.00028273 |   0.0 |  0.00
Modify  | 1.3683     | 1.3683     | 1.3683     |   0.0 |  0.51
Other   |            | 0.1671     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9484.00 ave        9484 max        9484 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      927128.0 ave      927128 max      927128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927128
Ave neighs/atom = 115.89100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.056573298202, Press = 5.41674858951328
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58442.298   -58442.298   -58706.982   -58706.982    255.99202    255.99202    37271.189    37271.189    75.056718    75.056718 
   10000   -58449.181   -58449.181   -58709.525   -58709.525    251.79456    251.79456    37274.184    37274.184   -22.108961   -22.108961 
Loop time of 259.96 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.332 ns/day, 72.211 hours/ns, 3.847 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.21     | 258.21     | 258.21     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2605     | 0.2605     | 0.2605     |   0.0 |  0.10
Output  | 0.00028131 | 0.00028131 | 0.00028131 |   0.0 |  0.00
Modify  | 1.3271     | 1.3271     | 1.3271     |   0.0 |  0.51
Other   |            | 0.1643     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9470.00 ave        9470 max        9470 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      926998.0 ave      926998 max      926998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926998
Ave neighs/atom = 115.87475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.057380578765, Press = -1.39585437353995
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58449.181   -58449.181   -58709.525   -58709.525    251.79456    251.79456    37274.184    37274.184   -22.108961   -22.108961 
   11000    -58440.74    -58440.74   -58703.807   -58703.807      254.429      254.429    37286.132    37286.132   -973.95597   -973.95597 
Loop time of 260.026 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.332 ns/day, 72.230 hours/ns, 3.846 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.28     | 258.28     | 258.28     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26004    | 0.26004    | 0.26004    |   0.0 |  0.10
Output  | 0.00022887 | 0.00022887 | 0.00022887 |   0.0 |  0.00
Modify  | 1.3236     | 1.3236     | 1.3236     |   0.0 |  0.51
Other   |            | 0.1649     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9465.00 ave        9465 max        9465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      927058.0 ave      927058 max      927058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927058
Ave neighs/atom = 115.88225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.04244898952, Press = -4.84811567098909
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -58440.74    -58440.74   -58703.807   -58703.807      254.429      254.429    37286.132    37286.132   -973.95597   -973.95597 
   12000   -58444.228   -58444.228   -58705.201   -58705.201    252.40382    252.40382    37297.725    37297.725   -1956.7764   -1956.7764 
Loop time of 259.878 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.332 ns/day, 72.188 hours/ns, 3.848 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.13     | 258.13     | 258.13     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25911    | 0.25911    | 0.25911    |   0.0 |  0.10
Output  | 0.00028215 | 0.00028215 | 0.00028215 |   0.0 |  0.00
Modify  | 1.3265     | 1.3265     | 1.3265     |   0.0 |  0.51
Other   |            | 0.1645     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9452.00 ave        9452 max        9452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      926586.0 ave      926586 max      926586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926586
Ave neighs/atom = 115.82325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.968526976301, Press = -3.57571183282606
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58444.228   -58444.228   -58705.201   -58705.201    252.40382    252.40382    37297.725    37297.725   -1956.7764   -1956.7764 
   13000   -58448.077   -58448.077    -58708.14    -58708.14    251.52304    251.52304    37301.783    37301.783   -2690.3296   -2690.3296 
Loop time of 259.633 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.333 ns/day, 72.120 hours/ns, 3.852 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.88     | 257.88     | 257.88     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25795    | 0.25795    | 0.25795    |   0.0 |  0.10
Output  | 0.00023088 | 0.00023088 | 0.00023088 |   0.0 |  0.00
Modify  | 1.3282     | 1.3282     | 1.3282     |   0.0 |  0.51
Other   |            | 0.1651     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9441.00 ave        9441 max        9441 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      925518.0 ave      925518 max      925518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925518
Ave neighs/atom = 115.68975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.912830073307, Press = -6.51553575579695
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58448.077   -58448.077    -58708.14    -58708.14    251.52304    251.52304    37301.783    37301.783   -2690.3296   -2690.3296 
   14000    -58442.98    -58442.98   -58703.002   -58703.002    251.48395    251.48395    37308.735    37308.735   -2784.1355   -2784.1355 
Loop time of 259.918 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.332 ns/day, 72.199 hours/ns, 3.847 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.17     | 258.17     | 258.17     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2566     | 0.2566     | 0.2566     |   0.0 |  0.10
Output  | 0.00027638 | 0.00027638 | 0.00027638 |   0.0 |  0.00
Modify  | 1.3235     | 1.3235     | 1.3235     |   0.0 |  0.51
Other   |            | 0.1638     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9408.00 ave        9408 max        9408 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      926134.0 ave      926134 max      926134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926134
Ave neighs/atom = 115.76675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.897799613949, Press = -8.58928584566175
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -58442.98    -58442.98   -58703.002   -58703.002    251.48395    251.48395    37308.735    37308.735   -2784.1355   -2784.1355 
   15000   -58449.255   -58449.255   -58709.301   -58709.301    251.50654    251.50654    37296.589    37296.589   -2501.1012   -2501.1012 
Loop time of 259.934 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.332 ns/day, 72.204 hours/ns, 3.847 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.18     | 258.18     | 258.18     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25823    | 0.25823    | 0.25823    |   0.0 |  0.10
Output  | 0.00029054 | 0.00029054 | 0.00029054 |   0.0 |  0.00
Modify  | 1.3333     | 1.3333     | 1.3333     |   0.0 |  0.51
Other   |            | 0.1639     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9406.00 ave        9406 max        9406 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      925434.0 ave      925434 max      925434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925434
Ave neighs/atom = 115.67925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.890679868186, Press = -11.8343656367211
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58449.255   -58449.255   -58709.301   -58709.301    251.50654    251.50654    37296.589    37296.589   -2501.1012   -2501.1012 
   16000   -58441.998   -58441.998    -58707.05    -58707.05    256.34828    256.34828    37288.615    37288.615   -1319.1801   -1319.1801 
Loop time of 260.362 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.332 ns/day, 72.323 hours/ns, 3.841 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.6      | 258.6      | 258.6      |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26179    | 0.26179    | 0.26179    |   0.0 |  0.10
Output  | 0.00029064 | 0.00029064 | 0.00029064 |   0.0 |  0.00
Modify  | 1.3353     | 1.3353     | 1.3353     |   0.0 |  0.51
Other   |            | 0.1658     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9475.00 ave        9475 max        9475 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      926560.0 ave      926560 max      926560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926560
Ave neighs/atom = 115.82000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.875388976672, Press = -7.24450913350842
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58441.998   -58441.998    -58707.05    -58707.05    256.34828    256.34828    37288.615    37288.615   -1319.1801   -1319.1801 
   17000   -58452.039   -58452.039   -58710.783   -58710.783    250.24736    250.24736    37269.589    37269.589   -381.92859   -381.92859 
Loop time of 260.48 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.332 ns/day, 72.356 hours/ns, 3.839 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.72     | 258.72     | 258.72     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25925    | 0.25925    | 0.25925    |   0.0 |  0.10
Output  | 0.00029283 | 0.00029283 | 0.00029283 |   0.0 |  0.00
Modify  | 1.3366     | 1.3366     | 1.3366     |   0.0 |  0.51
Other   |            | 0.1663     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9434.00 ave        9434 max        9434 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      926248.0 ave      926248 max      926248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926248
Ave neighs/atom = 115.78100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.813298246712, Press = -5.4779442394949
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58452.039   -58452.039   -58710.783   -58710.783    250.24736    250.24736    37269.589    37269.589   -381.92859   -381.92859 
   18000   -58446.624   -58446.624   -58707.261   -58707.261    252.07764    252.07764    37270.786    37270.786     421.6742     421.6742 
Loop time of 260.55 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.332 ns/day, 72.375 hours/ns, 3.838 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.79     | 258.79     | 258.79     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25673    | 0.25673    | 0.25673    |   0.0 |  0.10
Output  | 0.00022743 | 0.00022743 | 0.00022743 |   0.0 |  0.00
Modify  | 1.3328     | 1.3328     | 1.3328     |   0.0 |  0.51
Other   |            | 0.166      |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9390.00 ave        9390 max        9390 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      927486.0 ave      927486 max      927486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927486
Ave neighs/atom = 115.93575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.80665920259, Press = -4.11167738696918
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58446.624   -58446.624   -58707.261   -58707.261    252.07764    252.07764    37270.786    37270.786     421.6742     421.6742 
   19000   -58440.787   -58440.787   -58702.544   -58702.544    253.16217    253.16217    37262.432    37262.432    1780.1661    1780.1661 
Loop time of 259.807 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.333 ns/day, 72.169 hours/ns, 3.849 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.06     | 258.06     | 258.06     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25624    | 0.25624    | 0.25624    |   0.0 |  0.10
Output  | 0.00023155 | 0.00023155 | 0.00023155 |   0.0 |  0.00
Modify  | 1.328      | 1.328      | 1.328      |   0.0 |  0.51
Other   |            | 0.165      |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9447.00 ave        9447 max        9447 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      926730.0 ave      926730 max      926730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926730
Ave neighs/atom = 115.84125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.783089265085, Press = -3.38591367343618
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58440.787   -58440.787   -58702.544   -58702.544    253.16217    253.16217    37262.432    37262.432    1780.1661    1780.1661 
   20000   -58444.225   -58444.225   -58707.358   -58707.358    254.49259    254.49259    37236.689    37236.689    3640.1214    3640.1214 
Loop time of 259.877 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.332 ns/day, 72.188 hours/ns, 3.848 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.13     | 258.13     | 258.13     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25774    | 0.25774    | 0.25774    |   0.0 |  0.10
Output  | 0.00022927 | 0.00022927 | 0.00022927 |   0.0 |  0.00
Modify  | 1.328      | 1.328      | 1.328      |   0.0 |  0.51
Other   |            | 0.1643     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9494.00 ave        9494 max        9494 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      926476.0 ave      926476 max      926476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926476
Ave neighs/atom = 115.80950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.833393603122, Press = -1.01075203278103
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58444.225   -58444.225   -58707.358   -58707.358    254.49259    254.49259    37236.689    37236.689    3640.1214    3640.1214 
   21000   -58446.956   -58446.956   -58709.139   -58709.139     253.5738     253.5738    37235.866    37235.866    3282.3591    3282.3591 
Loop time of 260.132 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.332 ns/day, 72.259 hours/ns, 3.844 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.38     | 258.38     | 258.38     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26094    | 0.26094    | 0.26094    |   0.0 |  0.10
Output  | 0.00023249 | 0.00023249 | 0.00023249 |   0.0 |  0.00
Modify  | 1.3244     | 1.3244     | 1.3244     |   0.0 |  0.51
Other   |            | 0.1648     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9527.00 ave        9527 max        9527 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      928072.0 ave      928072 max      928072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 928072
Ave neighs/atom = 116.00900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.927401825369, Press = 0.637602811808121
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58446.956   -58446.956   -58709.139   -58709.139     253.5738     253.5738    37235.866    37235.866    3282.3591    3282.3591 
   22000   -58440.553   -58440.553   -58705.896   -58705.896    256.62991    256.62991    37269.229    37269.229    511.99522    511.99522 
Loop time of 260.138 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.332 ns/day, 72.261 hours/ns, 3.844 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.39     | 258.39     | 258.39     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26027    | 0.26027    | 0.26027    |   0.0 |  0.10
Output  | 0.00023281 | 0.00023281 | 0.00023281 |   0.0 |  0.00
Modify  | 1.3244     | 1.3244     | 1.3244     |   0.0 |  0.51
Other   |            | 0.1649     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9491.00 ave        9491 max        9491 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      928660.0 ave      928660 max      928660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 928660
Ave neighs/atom = 116.08250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.981690053359, Press = 0.33062425471609
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58440.553   -58440.553   -58705.896   -58705.896    256.62991    256.62991    37269.229    37269.229    511.99522    511.99522 
   23000   -58444.164   -58444.164   -58705.841   -58705.841    253.08444    253.08444    37273.651    37273.651    334.84511    334.84511 
Loop time of 259.883 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.332 ns/day, 72.190 hours/ns, 3.848 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.13     | 258.13     | 258.13     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26053    | 0.26053    | 0.26053    |   0.0 |  0.10
Output  | 0.0002816  | 0.0002816  | 0.0002816  |   0.0 |  0.00
Modify  | 1.3259     | 1.3259     | 1.3259     |   0.0 |  0.51
Other   |            | 0.1647     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9465.00 ave        9465 max        9465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      926836.0 ave      926836 max      926836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926836
Ave neighs/atom = 115.85450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
37274.387284316

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0